3-butyl-1-methyl-1-(thiophen-3-ylmethyl)urea

C11H18N2OS — CID 115574006

IUPAC3-butyl-1-methyl-1-(thiophen-3-ylmethyl)urea
SMILESCCCCNC(=O)N(C)Cc1ccsc1
InChIInChI=1S/C11H18N2OS/c1-3-4-6-12-11(14)13(2)8-10-5-7-15-9-10/h5,7,9H,3-4,6,8H2,1-2H3,(H,12,14)
InChIKeyNXPUFBMCPHHNMT-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.69
Rot. Bonds5

About 3-butyl-1-methyl-1-(thiophen-3-ylmethyl)urea

3-butyl-1-methyl-1-(thiophen-3-ylmethyl)urea (PubChem CID 115574006) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 3-butyl-1-methyl-1-(thiophen-3-ylmethyl)urea.

Molecular Properties

Compound Name3-butyl-1-methyl-1-(thiophen-3-ylmethyl)urea
PubChem CID115574006
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name3-butyl-1-methyl-1-(thiophen-3-ylmethyl)urea
SMILESCCCCNC(=O)N(C)Cc1ccsc1
InChIInChI=1S/C11H18N2OS/c1-3-4-6-12-11(14)13(2)8-10-5-7-15-9-10/h5,7,9H,3-4,6,8H2,1-2H3,(H,12,14)
InChIKeyNXPUFBMCPHHNMT-UHFFFAOYSA-N
XLogP2.69
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 61196988
1-[(4-aminophenyl)methyl]-3-butyl-1-methylurea
CID 43458216
1-methyl-3-propan-2-yl-1-(thiophen-3-ylmethyl)urea
CID 53016506
(2R)-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid
CID 107566204
3-butyl-1-methyl-1-(pyridin-3-ylmethyl)urea
CID 78786414
2-ethyl-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 79804142
2-[methyl(2-thiophen-3-ylethylcarbamoyl)amino]acetic acid
CID 61475397
3-(1-butyltetrazol-5-yl)-1-methyl-1-(thiophen-3-ylmethyl)urea
CID 31126040
3-methoxy-4-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 103158614
2-(ethylamino)-N-methyl-N-(thiophen-3-ylmethyl)acetamide
CID 60685569
4-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 43528496
3-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 61197737

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-methyl-1-(thiophen-3-ylmethyl)urea?
The IUPAC name of 3-butyl-1-methyl-1-(thiophen-3-ylmethyl)urea (CID 115574006) is 3-butyl-1-methyl-1-(thiophen-3-ylmethyl)urea.
What is the SMILES notation for 3-butyl-1-methyl-1-(thiophen-3-ylmethyl)urea?
The canonical SMILES for 3-butyl-1-methyl-1-(thiophen-3-ylmethyl)urea is CCCCNC(=O)N(C)Cc1ccsc1.
What is the InChIKey of 3-butyl-1-methyl-1-(thiophen-3-ylmethyl)urea?
The InChIKey is NXPUFBMCPHHNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-3-4-6-12-11(14)13(2)8-10-5-7-15-9-10/h5,7,9H,3-4,6,8H2,1-2H3,(H,12,14).
What are the key properties of 3-butyl-1-methyl-1-(thiophen-3-ylmethyl)urea?
3-butyl-1-methyl-1-(thiophen-3-ylmethyl)urea has a molecular weight of 226.34 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-methyl-1-(thiophen-3-ylmethyl)urea is sourced from PubChem (CID 115574006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).